Borges started at: 2016-11-15 12:56.

=============================INPUT FILE /data/ana/4j5m/4j5m.bor=============================

[CONNECTION]
distribute_computing = multiprocessing
remote_frontend_passkey = ~/.ssh/id_rsa
setup_bor_path = /xtal/cri4-software/borges/PY/setup.bor

[GENERAL]
mtz_p1_path = 
ent_path = 
pdb_path = 
working_directory = /data/ana/4j5m
mtz_path = %(working_directory)s/4j5m_fs.mtz
hkl_path = %(working_directory)s/4j5m_3.hkl

[ARCIMBOLDO]
rmsd = 0.2
spacegroup = 
rotation_clustering_algorithm = rot_matrices
threshold_algorithm = 15
resolution_rotation = 1.0
sampling_rotation = -1
number_of_component = 1
resolution_translation = 1.0
sampling_translation = -1
resolution_refinement = 1.0
sampling_refinement = -1
exclude_llg = 0
exclude_zscore = 0
use_packing = True
pack_clashes = 0
pack_distance = 3.0
fragment_to_search = 4
randomize_trans_per_rot = 0
solution_sorting_scheme = AUTO
tncs = True
occ = False
vrms = False
update_rmsd = False
bfac = False
sigr = 0.0
sigt = 0.0
pack_tra = False
base_sum_from_wd = True
gyre_preserve_chains = False
gimble = False
bulk_fsol = -1
bulk_bsol = -1
usepdo = False
prioritize_occ = True
nice = 0
nodminitcc = True
phs_fom_statistics = False
savephs = False
archivingasbigfile = False
modify_shelxe_line = True
post_mortem = False
fixed_models_directory = 
range_rmsd_tra = 0.0
topfrf_1 = 1000
topftf_1 = 200
toppack_1 = 10000
toprnp_1 = 1000
topexp_1 = 60
topfrf_n = 200
topftf_n = 200
toppack_n = 10000
toprnp_n = 150
topexp_n = 60
rncs_matl = []
force_exp = False
force_core = -1
ellg_target = 30
name_job = 4j5m
molecular_weight = 45635
f_label = FOBS
sigf_label = SIGFOBS
helix_length = 22
shelxe_line = -m10 -a8 -s0.6 -v0 -u500 -t10 -q -y2.07 -f

[LOCAL]
path_local_phaser = /xtal/phaser_nightly/v2567/phaser_nightly
path_local_shelxe = /xtal/gottingen/bin/shelxe
path_local_arcimboldo = ARCIMBOLDO_BORGES

============================================Summary of your data=====================================================

SPACEGROUP: C 2 2 21
CELL DIMENSIONS: 69.09, 78.20, 151.82, 90.00, 90.00, 90.00
RESOLUTION: 2.07
NUMBER OF UNIQUE REFLECTIONS: 25404.00

WARNING: At 2.07 it will be difficult to solve the structure and foms might be misleading

2. STEP: Locating Sequentially the Fragments

Fragment 1
Cluster	Rotation Function					Translation Function					Packing					Rigid Body Refinement			Initial CC	Best Trace CC/aa
	#Rots.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Trans.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Sol.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Sol.	Top LLG	Mean LLG	After Refinement CC	Cycle	CC	#Res. traced
0	192	24.01	19.63	4.25	3.58	54	46.40	41.40	8.02	6.47	3	46.40	45.61	8.02	7.83	3	50.10	47.93	8.10

Fragment 2
Cluster	Rotation Function					Translation Function					Packing					Rigid Body Refinement			Initial CC	Best Trace CC/aa
	#Rots.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Trans.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Sol.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Sol.	Top LLG	Mean LLG	After Refinement CC	Cycle	CC	#Res. traced
(0, 0)	192	67.01	63.75	3.64	3.10	69	94.57	82.26	7.84	6.19	2	92.10	89.84	7.84	7.83	2	97.10	95.20	9.83
(0, 1)	49	66.43	61.54	3.53	3.10	33	105.40	90.07	9.25	7.40	15	105.40	96.80	9.25	8.46	9	109.70	105.18	10.90

Fragment 3
Cluster	Rotation Function					Translation Function					Packing					Rigid Body Refinement			Initial CC	Best Trace CC/aa
	#Rots.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Trans.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Sol.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Sol.	Top LLG	Mean LLG	After Refinement CC	Cycle	CC	#Res. traced
(0, 0, 0)	146	109.34	104.63	3.59	2.95	38	137.32	128.36	7.46	6.47
(0, 0, 1)	192	122.52	119.72	3.84	3.33	71	164.94	151.30	9.64	7.68	40	164.94	154.38	9.64	8.13	20	177.80	168.51	13.05
(0, 0, 3)	23	109.06	105.96	3.53	3.22	1	128.15	128.15	6.11	6.11
(0, 0, 4)	84	109.79	105.35	3.75	3.13	57	167.81	147.95	11.10	9.14	57	167.81	147.95	11.10	9.14	22	177.90	163.45	12.74
(0, 0, 5)	30	108.28	105.25	3.39	3.04	12	157.86	145.01	9.27	7.98	8	157.86	148.86	9.27	8.37	5	165.60	160.16	12.46
(0, 1, 3)	4	120.58	117.39	3.44	3.41

Fragment 4
Cluster	Rotation Function					Translation Function					Packing					Rigid Body Refinement			Initial CC	Best Trace CC/aa
	#Rots.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Trans.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Sol.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Sol.	Top LLG	Mean LLG	After Refinement CC	Cycle	CC	#Res. traced
(0, 0, 0, 4)	192	182.48	175.34	3.76	3.22	74	226.06	209.03	9.30	7.82	53	226.06	212.35	9.30	8.11	33	242.00	225.89	14.98
(0, 0, 1, 11)	192	180.66	175.82	4.10	3.52	17	202.95	197.66	6.75	6.30
(0, 0, 4, 11)	192	184.14	178.08	4.07	3.48	20	204.87	197.85	6.53	6.12
(0, 0, 4, 12)	192	183.55	178.19	3.94	3.44	126	250.77	226.39	11.17	9.07	122	250.77	227.29	11.17	9.16	46	261.30	249.23	15.55	3	31.51	219
(0, 1, 1, 11)	99	182.78	179.10	4.09	3.43
(0, 1, 1, 12)	111	182.12	178.98	3.95	3.40	62	246.06	226.16	10.85	9.01	62	246.06	226.16	10.85	9.01	25	258.30	247.74	15.43

The current best solution is: th22_0_0xx0FR3_54-2.pdb with FINALCC: 31.51 and n. residues traced 219
file is: /data/ana/4j5m/8_EXP_LIBRARY/3/0/th22_0_0xx0FR3_54-2.pdb

• FRF: Pos. in Rank: 218 LLG: 180.58 ZSCORE: 3.32 Top LLG in Cluster (0, 0, 4, 12): 184.14 Top ZSCORE in Cluster (0, 0, 4, 12): 4.10
• REFINEMENT ROTATION AND MODEL

FTF: Pos. in Rank: 2 LLG: 250.73 ZSCORE: 11.12 Top LLG in Cluster (0, 0, 4, 12): 250.77 Top ZSCORE in Cluster (0, 0, 4, 12): 11.17

PACK: Pos. in Rank: 227 LLG: 205.96 ZSCORE: 7.54 Top LLG in Cluster (0, 0, 4, 12): 250.77 Top ZSCORE in Cluster (0, 0, 4, 12): 11.17

RNP: Pos. in Rank: 2 LLG: 259.00 ZSCORE: 11.12 Top LLG in Cluster (0, 0, 4, 12): 261.30 Top ZSCORE in Cluster (0, 0, 4, 12): 11.17

INITIAL CC

• After Refinement: Pos. in Rank: 7 INITCC: 15.40 Top INITCC in Cluster (0, 0, 4, 12): 15.55

EXPANSION

Cycle 3:

Final CC: 31.51% N. Residues Traced: 219.00

It seems you have a good solution!
Here you can find the best solution and map for further refinement.

Time MODE: ARCIMBOLDO-CLUSTERS STEP: FRF 2016-11-15 12:56
Time MODE: ARCIMBOLDO STEP: TABLE 2016-11-15 12:56
Time MODE: ARCIMBOLDO STEP: FTF 2016-11-15 12:58
Time MODE: ARCIMBOLDO STEP: PACK 2016-11-15 12:58
Time MODE: ARCIMBOLDO STEP: RNP 2016-11-15 12:58
Time MODE: ARCIMBOLDO STEP: INITCC 2016-11-15 12:58
Time MODE: ARCIMBOLDO STEP: TABLE 2016-11-15 13:00
Time MODE: ARCIMBOLDO STEP: FTF 2016-11-15 13:03
Time MODE: ARCIMBOLDO STEP: PACK 2016-11-15 13:03
Time MODE: ARCIMBOLDO STEP: RNP 2016-11-15 13:04
Time MODE: ARCIMBOLDO STEP: INITCC 2016-11-15 13:05
Time MODE: ARCIMBOLDO STEP: TABLE 2016-11-15 13:07
Time MODE: ARCIMBOLDO STEP: FTF 2016-11-15 13:12
Time MODE: ARCIMBOLDO STEP: PACK 2016-11-15 13:12
Time MODE: ARCIMBOLDO STEP: RNP 2016-11-15 13:20
Time MODE: ARCIMBOLDO STEP: INITCC 2016-11-15 13:20
Time MODE: ARCIMBOLDO STEP: TABLE 2016-11-15 13:30
Time MODE: ARCIMBOLDO STEP: FTF 2016-11-15 13:42
Time MODE: ARCIMBOLDO STEP: PACK 2016-11-15 13:42
Time MODE: ARCIMBOLDO STEP: RNP 2016-11-15 14:01
Time MODE: ARCIMBOLDO STEP: INITCC 2016-11-15 14:02
Time MODE: ARCIMBOLDO STEP: FAST_1 2016-11-15 14:25
Time MODE: ARCIMBOLDO STEP: FAST_2 2016-11-15 14:51
Time MODE: ARCIMBOLDO STEP: FAST_3 2016-11-15 15:14

In case this result is helpful, please, cite

Sammito, M., Millán, C., Rodríguez, D. D., M. de Ilarduya, I., Meindl, K., De Marino, I., Petrillo, G., Buey, R. M., de Pereda, J. M., Zeth, K., Sheldrick, G. M. & Usón, I.
"Exploiting tertiary structure through local folds for crystallographic phasing"
Nat Methods. 10, 1099-1101. Nature Methods (2013) doi:10.1038/nmeth.2644

Crystallographic Methods Group.
Department Structural Biology.
Instituto de Biologia Molecular de Barcelona